[gmx-users] OPLS force field issue....
sidath1
swijesi at g.clemson.edu
Tue Dec 17 05:27:12 CET 2013
Justin,
i have added these few lines to the atomname2type.n2t
C opls_240 0 12.011 3 C 0.142 C 0.142 C 0.142
C opls_239 0 12.011 2 C 0.142 C 0.142
O opls_267 -0.495284 15.9994 1 C 0.1214
C opls_470 0.594326 12.0110 3 C 0.1487 O 0.1306 O 0.1214
O opls_268 -0.560735 15.9994 2 C 0.1306 H 0.0974
H opls_270 0.417334 1.0079 1 O 0.0974
C opls_145 0.037549 12.0110 3 C 0.1487 C 0.1387 C 0.1387
C opls_145 -0.145422 12.0110 3 C 0.1387 H 0.1087 C 0.1395
H opls_146 0.110842 1.0079 1 C 0.1087
and then i was able to increase the force field type significantly.
Fatal error:
Could only find a forcefield type for 7797 out of 7930 atoms
my pdb file has Sodium ( sodium carboxylate) , what is the best thing that i
can follow afterwards?
Thank you!
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